# Fileset

[vasp-settings.tar.xz](https://mdr.nims.go.jp/filesets/1da11286-95f8-4f77-9b42-4a9aad0f006c/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[First-principles lattice thermal conductivity calculation for Nd3SeBrN2 / Pnma (62) / materials id 605821](https://mdr.nims.go.jp/datasets/43de4b4b-d4c6-4cf1-a2b9-beb50f5127ca)

## Fulltext

vasp-settings/PAW_dataset.txtPAW_PBE Nd_3 06Sep2000PAW_PBE Se 06Sep2000PAW_PBE Br 06Sep2000PAW_PBE N 08Apr2002vasp-settings/kpoints-mesh-relax2 5 2vasp-settings/INCAR-relaxEDIFF = 1e-08EDIFFG = -1e-08ENCUT = 520.0GGA = PSIALGO = 38IBRION = 2ISIF = 3ISMEAR = 0LCHARG = .FALSE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 100NELMIN = 5NPAR = 4NSW = 10PREC = AccurateSIGMA = 0.01SYSTEM = mp-605821vasp-settings/kpoints-mesh-nac2 5 2vasp-settings/kpoints-mesh-force2 1 2vasp-settings/INCAR-nacEDIFF = 1e-08ENCUT = 520.0GGA = PSIALGO = 38IBRION = -1ISMEAR = 0LCHARG = .FALSE.LEPSILON = .TRUE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 100NELMIN = 5PREC = AccurateSIGMA = 0.01vasp-settings/INCAR-forceADDGRID = .TRUE.EDIFF = 1e-08ENCUT = 520.0GGA = PSIALGO = 38IBRION = -1ISMEAR = 0ISYM = 0LCHARG = .FALSE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 200NELMIN = 5NPAR = 16PREC = AccurateSIGMA = 0.01